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Ba8Ca4I

Alexandria ALEX

Alex-ID: agm098005359 · Space group: P1 (#1)

Basic Information

Formula
Ba8Ca4I
Alex-ID
agm098005359
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
706.75
ų
Cell a
4.1981
Å
Cell b
13.4739
Å
Cell c
14.0429
Å
α angle
63.73
°
β angle
95.70
°
γ angle
88.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Ca4I
Ba
8.00 · 61.5%
Ca
4.00 · 30.8%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0883
eV/atom
Formation energy
-0.1181
eV/atom
Corrected total energy
-26.4750
eV
Raw total energy
-26.4750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

Ba Ca BaI2

Computed at

2025-06-02 14:20:35

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098005359).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm098005359
data_agm098005359
_cell_length_a     4.19811
_cell_length_b     13.47392
_cell_length_c     14.04292
_cell_angle_alpha  63.72763
_cell_angle_beta   95.70458
_cell_angle_gamma  88.67786
_cell_volume       706.74984
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.56340 0.15535 0.17158 1.00000
  Ba2 Ba 0.56963 0.63147 0.19109 1.00000
  Ba3 Ba 0.80549 0.68540 0.66686 1.00000
  Ba4 Ba 0.73672 0.17850 0.64519 1.00000
  Ba5 Ba 0.39497 0.81480 0.35705 1.00000
  Ba6 Ba 0.22777 0.32051 0.33713 1.00000
  Ba7 Ba 0.45120 0.37242 0.81674 1.00000
  Ba8 Ba 0.37438 0.82631 0.85273 1.00000
  Ca1 Ca 0.92765 0.93017 0.06725 1.00000
  Ca2 Ca 0.98520 0.49428 0.00669 1.00000
  Ca3 Ca 0.04118 0.50054 0.50379 1.00000
  Ca4 Ca 0.08094 0.99766 0.50191 1.00000
  I1 I 0.34147 0.09259 0.88197 1.00000
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